#------------------------------------------------------------------------------
#$Date: 2016-12-12 15:02:45 +0100 (lun 12 de dic de 2016) $
#$Revision: 189075 $
#$URL: svn://www.crystallography.net/cod/cif/4/34/41/4344196.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4344196
loop_
_publ_author_name
'Brencic, J.V.'
'Cotton, F.A.'
_publ_section_title
;
 Stoichiometric and structural characterization of the compound (N H4)5
 Mo2 Cl9 * H2 O
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              346
_journal_page_last               351
_journal_volume                  9
_journal_year                    1970
_chemical_formula_sum            'Cl9 H22 Mo2 N5 O'
_chemical_name_systematic        '(N H4)5 (Mo2 Cl9) H2 O'
_space_group_IT_number           36
_symmetry_space_group_name_Hall  'C 2c -2'
_symmetry_space_group_name_H-M   'C m c 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.528
_cell_length_b                   13.219
_cell_length_c                   13.129
_cell_volume                     1827.158
_citation_journal_id_ASTM        INOCAJ
_cod_data_source_file            Brencic_INOCAJ_1970_635.cif
_cod_data_source_block           H22Cl9Mo2N5O1
_cod_original_formula_sum        'H22 Cl9 Mo2 N5 O1'
_cod_database_code               4344196
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z+1/2
-x,y,z
x,-y,z+1/2
x+1/2,y+1/2,z
-x+1/2,-y+1/2,z+1/2
-x+1/2,y+1/2,z
x+1/2,-y+1/2,z+1/2
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
_atom_site_attached_hydrogens
Cl5 Cl-1 0.2292 0.2099 0.1636 1 0.0 0
Cl6 Cl-1 0 0.0762 0.2821 1 0.0 0
Mo2 Mo+2 0 0.18298 0.12652 1 0.0 0
Mo1 Mo+2 0 0.07976 0 1 0.0 0
Cl3 Cl-1 0 0.1894 0.8529 1 0.0 0
N1 N-3 0 0.6309 0.1081 1 0.0 4
N2 N-3 0.2514 0.4508 0.2181 1 0.0 4
Cl1 Cl-1 0 0.9055 0.0712 1 0.0 0
O1 O-2 0 0.5518 0.3032 1 0.0 2
Cl4 Cl-1 0 0.3562 0.0521 1 0.0 0
N3 N-3 0.2274 0.1957 0.4222 1 0.0 4
Cl7 Cl-1 0 0.3448 0.3414 1 0.0 0
Cl2 Cl-1 0.2279 0.0496 0.9687 1 0.0 0
